1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-3-methylpiperidine

• ChemBase编号: 334107
• 分子式: C19H27ClN2O4S
• 平均质量: 414.94668
• 单一同位素质量: 414.13800603
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3CC(CCC3)C)cc2)Cl)CC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H27ClN2O4S/c1-14-4-3-9-21(13-14)19(23)15-5-6-18(17(20)12-15)26-16-7-10-22(11-8-16)27(2,24)25/h5-6,12,14,16H,3-4,7-11,13H2,1-2H3
• InChIKey: GICDLYBKBAOEII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-3-methylpiperidine
• IUPAC传统名: 1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-3-methylpiperidine
• 别名: 1-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6816897
• LogD (pH = 7.4): 1.6816899
• Log P: 1.6816899
• 摩尔折射率: 106.1347 cm^3
• 极化性: 41.748657 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -4.59
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3